Coarse master equation from Bayesian analysis of replica molecular dynamics simulations

We use Bayesian inference to derive the rate coefficients of a coarse master equation from molecular dynamics simulations. Results from multiple short simulation trajectories are used to estimate propagators. A likelihood function constructed as a product of the propagators provides a posterior distribution of the free coefficients in the rate matrix determining the Markovian master equation. Extensions to non-Markovian dynamics are discussed, using the trajectory "paths" as observations. The Markovian approach is illustrated for the filling and emptying transitions of short carbon nanotubes dissolved in water. We show that accurate thermodynamic and kinetic properties, such as free energy surfaces and kinetic rate coefficients, can be computed from coarse master equations obtained through Bayesian inference.     

Interlaced solitons and vortices in coupled DNLS lattices

In the present work, we propose a new set of coherent structures that arise in nonlinear dynamical lattices with more than one component, namely interlaced solitons. In the anti-continuum limit of uncoupled sites, these are waveforms whose one component has support where the other component does not. We illustrate systematically how one can combine dynamically stable unary patterns to create stable ones for the binary case of two-components. For the one-dimensional setting, we provide a detailed theoretical analysis of the existence and stability of these waveforms, while in higher dimensions, where such analytical computations are far more involved, we resort to corresponding numerical computations. Lastly, we perform direct numerical simulations to showcase how these structures break up, when they are exponentially or oscillatorily unstable, to structures with a smaller number of participating sites.     

Discrete solitons in nonlinear Schrödinger lattices with a power-law nonlinearity

We study the discrete nonlinear Schrödinger lattice model with the onsite nonlinearity of the general form, |u|^2σu. We systematically verify the conditions for the existence and stability of discrete solitons in the one-dimensional version of the model predicted by means of the variational approximation (VA), and demonstrate the following: monostability of fundamental solitons (FSs) in the case of the weak nonlinearity, 2σ+1<3.68; bistability, in a finite range of values of the soliton’s power, for 3.68<2σ+1<5; and the presence of a threshold (minimum norm of the FS), for 2σ+1≥5. We also perform systematic numerical simulations to study higher-order solitons in the same general model, i.e., bound states of the FSs. While all in-phase bound states are unstable, stability regions are identified for antisymmetric double solitons and their triple counterparts. These numerical findings are supplemented by an analytical treatment of the stability problem, which allows quantitively accurate predictions for the stability features of such multipulses. When these waveforms are found to be unstable, we show, by means of direct simulations, that they self-trap into a persistent lattice breather, or relax into a stable FS, or sometimes decay completely.     

Necklacelike solitons in optically induced photonic lattices

We report the first observation of stationary necklacelike solitons. Such necklace structures were realized when a high-order vortex beam was launched appropriately into a two-dimensional optically induced photonic lattice. Our theoretical results obtained with continuous and discrete models show that the necklace solitons resulting from a charge-4 vortex have a pi phase difference between adjacent "pearls" and are formed in an octagon shape. Their stability region is identified.     

Coarse nonlinear dynamics and metastability of filling-emptying transitions: water in carbon nanotubes

Using a coarse-grained molecular dynamics (CMD) approach we study the apparent nonlinear dynamics of water molecules filling or emptying carbon nanotubes as a function of system parameters. Different levels of the pore hydrophobicity give rise to tubes that are empty, water-filled, or fluctuate between these two long-lived metastable states. The corresponding coarse-grained free-energy surfaces and their hysteretic parameter dependence are explored by linking MD to continuum fixed point and bifurcation algorithms. The results are validated through equilibrium MD simulations.     

Three-dimensional solitary waves and vortices in a discrete nonlinear Schrödinger lattice

In a benchmark dynamical-lattice model in three dimensions, the discrete nonlinear Schr?dinger equation, we find discrete vortex solitons with various values of the topological charge S. Stability regions for the vortices with S=0,1,3 are investigated. The S=2 vortex is unstable and may spontaneously rearranging into a stable one with S=3. In a two-component extension of the model, we find a novel class of stable structures, consisting of vortices in the different components, perpendicularly oriented to each other. Self-localized states of the proposed types can be observed experimentally in Bose-Einstein condensates trapped in optical lattices and in photonic crystals built of microresonators.     

Feshbach resonance management for Bose-Einstein condensates

An experimentally realizable scheme of periodic sign-changing modulation of the scattering length is proposed for Bose-Einstein condensates similar to dispersion-management schemes in fiber optics. Because of controlling the scattering length via the Feshbach resonance, the scheme is named Feshbach-resonance management. The modulational-instability analysis of the quasiuniform condensate driven by this scheme leads to an analog of the Kronig-Penney model. The ensuing stable localized structures are found. These include breathers, which oscillate between the Thomas-Fermi and Gaussian configuration, or may be similar to the 2-soliton state of the nonlinear Schr?dinger equation, and a nearly static state ("odd soliton") with a nested dark soliton. An overall phase diagram for breathers is constructed, and full stability of the odd solitons is numerically established.     

Breathers for the Discrete Nonlinear Schrödinger Equation with Nonlinear Hopping

We discuss the existence of breathers and lower bounds on their power, in nonlinear Schrödinger lattices with nonlinear hopping. Our methods extend from a simple variational approach to fixed-point arguments, deriving lower bounds for the power which can serve as a threshold for the existence of breather solutions. Qualitatively, the theoretical results justify non-existence of breathers below the prescribed lower bounds of the power which depend on the dimension, the parameters of the lattice as well as of the frequency of breathers. In the case of supercritical power nonlinearities we investigate the interplay of these estimates with the optimal constant of the discrete interpolation inequality. Improvements of the general estimates, taking into account the localization of the true breather solutions are derived. Numerical studies in the one-dimensional lattice corroborate the theoretical bounds and illustrate that in certain parameter regimes of physical significance, the estimates can serve as accurate predictors of the breather power and its dependence on the various system parameters.